Results 41 to 50 of about 392,769 (324)

Virtual Screening of Plant Volatile Compounds Reveals a High Affinity of Hylamorpha elegans (Coleoptera: Scarabaeidae) Odorant-Binding Proteins for Sesquiterpenes From Its Native Host [PDF]

, 2016
Indexación: Web of ScienceHylamorpha elegans (Burmeister) is a native Chilean scarab beetle considered to be a relevant agricultural pest to pasture and cereal and small fruit crops.
Ana Mutis, Andrés Quiroz, Angélica González-González, Choo, Claudio C. Ramírez, Durán, Durán, Herbert Venthur, Ju, Leal, Lefort, Maximiliano Rojas, Osvaldo Yáñez, Rodríguez, Rubén Palma-Millanao, Sanner, Trott, Vergara-Jaque, Zhuang   +18 more
core   +1 more source

Chemical Profiling, Antioxidant, Cytotoxic Activities and Molecular Docking Simulation of Carrichtera annua DC. (Cruciferae)

Antioxidants, 2020
Our investigation intended to analyze the chemical composition and the antioxidant activity of Carrichtera annua and to evaluate the antiproliferative effect of C.
Enas E. Eltamany, Sameh S. Elhady, Haidy A Ahmed, J. Badr, A. Noor, Safwat Ahmed, Mohamed S. Nafie   +6 more
semanticscholar   +1 more source

Docking and molecular dynamics simulations of the ternary complex nisin2:lipid II [PDF]

Scientific Reports, 2016
AbstractLanthionine antibiotics are an important class of naturally-occurring antimicrobial peptides. The best-known, nisin, is a commercial food preservative. However, structural and mechanistic details on nisin-lipid II membrane complexes are currently lacking.
Mulholland, Sam, Turpin, Eleanor R., Bonev, Boyan B., Hirst, J.D.   +3 more
openaire   +5 more sources

Searching for New Leads to Treat Epilepsy: Target-Based Virtual Screening for the Discovery of Anticonvulsant Agents [PDF]

, 2018
The purpose of this investigation is to contribute to the development of new anticonvulsant drugs to treat patients with refractory epilepsy. We applied a virtual screening protocol that involved the search into molecular databases of new compounds and ...
Bruno Blanch, Luis Enrique, Enrique, Nicolás Jorge, Gavernet, Luciana, Goicoechea, Sofia, Martín, Pedro, Milesi, Verónica, Palestro, Pablo Hernán, Sabatier, Laureano Leonel, Villalba, Maria Luisa   +8 more
core   +2 more sources

Combining Docking and Molecular Dynamic Simulations in Drug Design

ChemInform, 2006
AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Alonso, Hernan, Bliznyuk, Andrei, Gready, Jill   +2 more
openaire   +5 more sources

Modification of -Adenosyl--Homocysteine as Inhibitor of Nonstructural Protein 5 Methyltransferase Dengue Virus Through Molecular Docking and Molecular Dynamics Simulation

Drug Target Insights, 2017
Dengue fever is still a major threat worldwide, approximately threatening two-fifths of the world’s population in tropical and subtropical countries. Nonstructural protein 5 (NS5) methyltransferase enzyme plays a vital role in the process of messenger ...
Usman Sumo Friend Tambunan, Mochammad Arfin Fardiansyah Nasution, Fauziah Azhima, Arli Aditya Parikesit, Erwin Prasetya Toepak, Syarifuddin Idrus, Djati Kerami   +6 more
doaj   +1 more source

A real-time proximity querying algorithm for haptic-based molecular docking [PDF]

, 2014
Intermolecular binding underlies every metabolic and regulatory processes of the cell, and the therapeutic and pharmacological properties of drugs.
Bayazit, Berman, Brooks, Brooks Jr, Chen, Daunay, Davies, Delano, Eisenstein, Ferrin, Férey, Férey, Georgios Iakovou, Hou, Humphrey, Jackins, Krenek, Lai-Yuen, Leach, Lee, Lin, Moitessier, Nagata, Otaduy, Pattabiraman, Pettersen, Rizzo, Salisbury, Sauer, Sayle, Schmid, Schneidman-Duhovny, Schuttelkopf, Sourina, Stephen Laycock, Steven Hayward, Stocks, Stocks, Stone, Subasi, Teschner, Weiner, Wollacott, Yuriev, Zonta   +44 more
core   +1 more source

Exploration of limonoids for their broad spectrum antiviral potential via DFT, molecular docking and molecular dynamics simulation approach

Natural Product Research, 2023
Limonoids serve as vital secondary metabolites. Citrus limonoids show a wide range of pharmacological potential. As a result of which limonoids from citrus are of considerable research interest.
S. Rochlani, M. Bhatia, Sanket Rathod, P. Choudhari, Rakesh P. Dhavale   +4 more
semanticscholar   +1 more source

Structural investigation of nucleophosmin interaction with the tumor suppressor Fbw7γ [PDF]

, 2017
Nucleophosmin (NPM1) is a multifunctional nucleolar protein implicated in ribogenesis, centrosome duplication, cell cycle control, regulation of DNA repair and apoptotic response to stress stimuli.
Chiarella, S, Di Matteo, A, Di Natale, C, Federici, L., Franceschini, M, Grottesi, A, Marasco, D, Paiardini, A, Rocchio, S, Travaglini-Allocatelli, C, Vitagliano, L   +10 more
core   +1 more source

Probing molecular docking problem by an improved quantum-behaved particle swarm optimization algorithm

Journal of Algorithms & Computational Technology, 2019
The main objective of molecular docking is to find a model of interaction between a protein and ligand with a minimum binding energy. This process is driven by intricate algorithms and scoring functions.
Yi Fu, Juan Mei, Ji Zhao
doaj   +1 more source